Try beta.chemspider
5-(Chloromethyl)-2-methoxypyridine
COc1ccc(cn1)CCl
InChI=1S/C7H8ClNO/c1-10-7-3-2-6(4-8)5-9-7/h2-3,5H,4H2,1H3
YNCJGPOTUFPVTB-UHFFFAOYSA-N
CSID:13552253, http://www.chemspider.com/Chemical-Structure.13552253.html (accessed 02:38, May 16, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 233.02 (Adapted Stein & Brown method) Melting Pt (deg C): 40.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.046 (Modified Grain method) Subcooled liquid VP: 0.0633 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1041 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.163E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -4.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5385 Biowin2 (Non-Linear Model) : 0.3842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4054 (weeks-months) Biowin4 (Primary Survey Model) : 3.5781 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3755 Biowin6 (MITI Non-Linear Model): 0.1758 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2673 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.44 Pa (0.0633 mm Hg) Log Koa (Koawin est ): 6.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.55E-007 Octanol/air (Koa) model: 5.6E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.28E-005 Mackay model : 2.84E-005 Octanol/air (Koa) model: 4.48E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8338 E-12 cm3/molecule-sec Half-Life = 2.790 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.479 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.06E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 368.6 Log Koc: 2.567 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.949 (BCF = 8.893) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 1.48E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 497.9 hours (20.75 days) Half-Life from Model Lake : 5537 hours (230.7 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.76 67 1000 Water 27.5 900 1000 Soil 70.6 1.8e+003 1000 Sediment 0.127 8.1e+003 0 Persistence Time: 895 hr
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